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    Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries

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    Fulltext not available
    Authors
    Zhang, P.
    Yang, Y.
    Duan, X.
    Zhao, S.
    Lu, Chunsheng
    Shen, Y.
    Shao, G.
    Wang, Shaobin
    Date
    2020
    Type
    Journal Article
    
    Metadata
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    Citation
    Zhang, P. and Yang, Y. and Duan, X. and Zhao, S. and Lu, C. and Shen, Y. and Shao, G. et al. 2020. Mechanistic investigations of N-doped graphene/2H(1T)-MoS2 for Li/K-ions batteries. Nano Energy. 78: Article No. 105352.
    Source Title
    Nano Energy
    DOI
    10.1016/j.nanoen.2020.105352
    ISSN
    2211-2855
    Faculty
    Faculty of Science and Engineering
    School
    School of Civil and Mechanical Engineering
    WASM: Minerals, Energy and Chemical Engineering
    URI
    http://hdl.handle.net/20.500.11937/81357
    Collection
    • Curtin Research Publications
    Abstract

    © 2020 Elsevier Ltd N-doped graphene (NGr) incorporated with 2H-MoS2 and 1T-MoS2 (NGr/2H(1T)-MoS2) composites have been explored as anode materials for Li/K-ions batteries (LIBs/PIBs), however, the electrochemical mechanisms of their performance have not been well probed. In this work, we use first-principles calculations to investigate the atomic mechanisms associated with their high performance and cycling stability. Graphitic N (grN) is found to play a vital role in improving the structural stability of NGr/2H(1T)-MoS2 and the electronic conductivity of NGr/2H-MoS2, while pyridinic N and pyrrolic N are detrimental to the structural integrity of hybrids. Due to small and stable adsorption energies, fast Li+/K+ adsorption can be achieved in grNGr/2H(1T)-MoS2 hybrids at high Li+/K+ contents. Besides, grNGr/2H(1T)-MoS2 composites have low Li+/K+ diffusion energy barriers and large diffusion coefficients. Especially, grNGr/1T-MoS2 displays superior Li+/K+ adsorption and diffusion capabilities as well as high electronic conductivity, making it a promising anode material for LIBs/PIBs. Based on the lattice expansion during K+ insertion, an optimal range of interlayer distance (6.0–6.5 Å) is found. These findings provide an in-depth understanding on the microscale Li+/K+ storage behaviour and are also instructive for optimising NGr/2H-MoS2 composite and designing NGr/1T-MoS2 anode material of LIBs/PIBs.

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